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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Valid QSAR model
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
16.56
Remarks on result:
other: information on temperature and pH are not available: QSAR

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Valid QSAR model
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
6.74
Remarks on result:
other: information on temperature and pH are not available: QSAR

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Valid QSAR model
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
13.86
Remarks on result:
other: information on temperature and pH are not available: QSAR

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
08-May-2003 to 22-Aug-2003
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study with acceptable restrictions.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 7
Temp.:
19.8 °C
pH:
8.1
Key result
Type:
Pow
Partition coefficient:
9 350 000
Temp.:
19.8 °C
pH:
8.1

Results

n-Octanol solubility

After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of [trade name] is >1057 g/l at 20.0 +/- 0.4 °C.

 

Water solubility

The water solubility of [trade name] was determined to be <0.113mg/l at 19.8 °C +/- 0.7°C.

 

Partition coefficient (n-octanol/water)

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of [trade name], was determined to be 9.35 x 106 (log Pow >7.0) at 19.8 +/- 0.7°C.

 

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
26 February 2003 to 06 March 2003
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes
Type of method:
other: Estimation method
Partition coefficient type:
octanol-water
Analytical method:
other: Not applicable-Estimation method used
Key result
Type:
Pow
Partition coefficient:
>= 5 100 000
Temp.:
20 °C
Remarks on result:
other: pH not specified
Key result
Type:
log Pow
Partition coefficient:
>= 6.7
Temp.:
20 °C
Remarks on result:
other: pH not specified
Details on results:
n-Octanol solubility: 1 ml n-octanol was added to 1028.3 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 1 day. Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.2 ± 0.6°C during the stirring period.
After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 3331 is ≥ 1028 g/I at 20.2 ± 0.6°C.
Water solubility: The water solubility of Hatcol 3331 was determined to be < 0.20 mg/I at 20.3 ± 0.8°C.
Conclusions:
The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3331, was determined to be ≥ 5.1E+06 (log Pow ≥ 6.7) at 20.3 ± 0.8°C.
Executive summary:

The determination of the partition coefficient (n-octanol/water) of Hatcol 3331 was based on thefollowing guidelines:OECD guidelines for testing of chemicals no.107: "Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27,1995. EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatcol 3331.

 

Estimation method: The n-octanol solubility of Hatcol 3331 at 20.2 ± 0.6°C was determined to be ≥ 1028 g/l.

The water solubility of Hatcol 3331 at 20.3 ± 0.8°C was determined to be < 0.20 mg/I.

 

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3331, was determined to be ≥ 5.1*106 (log Pow ≥ 6.7) at 20.3 ± 0.8°C.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
15 January 2003 to 07 February 2003
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes
Type of method:
other: estimation method
Partition coefficient type:
octanol-water
Analytical method:
other: Not applicable -estimation method only viable method for the substance
Key result
Type:
Pow
Partition coefficient:
>= 5 200 000
Temp.:
20 °C
Remarks on result:
other: pH not specified
Key result
Type:
log Pow
Partition coefficient:
>= 6.7
Temp.:
20 °C
Remarks on result:
other: pH not specified
Details on results:
PERFORMANCE OF THE TEST
n-Octanol solubility: 1 ml n-octanol was added to 1042.9 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 2 days. Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientiic, NJ, USA). The temperature was 20.0 ± 0.8°C during the stirring period.
After 2 days stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 3344 is ≥ 1042.9 g/I at 20.0 ± 0.8°C.
Water solubility: The water solubility of Hatcol 3344 was determined to be < 0.20 mg/l at 20.0 ± 0.8°C.
Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.
Conclusions:
The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2E+06 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.
Executive summary:

The determination of the partition coefficient (n-octanol/water) of Hatcol 3344 was based on the following guidelines:OECD guidelines for testing of chemicals no.107: “Partition coefficient (n-octanol/water): ShakeFlask Method", Adopted July27, 1995. EEC directive 92/69 EEC. Part A, Methods for the determination of physico-chemical properties, A,8: “Partition coefficient”, EEC Publication no. L3B3, December 1992. The Estimation method was performed for the determination of the partition coefficient (n-octanol/water),Pow, of Hatcol 3344.

 

Estimation method

The n-octanol solubility of Hatcol 3344 at 20.1 ± 0.6°C was determined to be ≥ 1043 g/l.

The water solubility of Hatcol 3344 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l (seeNOTOX project 365535).

Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18 December 2002 to 08 February 2003
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes
Type of method:
other: estimation method
Partition coefficient type:
octanol-water
Analytical method:
other: Not used due to the high log Pow
Key result
Type:
Pow
Partition coefficient:
>= 5 010 000
Temp.:
20 °C
Remarks on result:
other: pH not specified in the study report.
Key result
Type:
log Pow
Partition coefficient:
>= 6.7
Temp.:
20 °C
Remarks on result:
other: pH not specified in the study report.
Details on results:
n-Octanol solubility: 1 ml n-octanol was added to 1002.9 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 1 day. Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.0 ± 0.6°C during the stirring period.
After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 5236 is ≥ 1003 g/l at 20.0 ± 0.6°C.
Water solubility: The water solubility of Hatco15236 was determined to be < 0.20 mg/l at 20.0 ± 0.8°C
Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water). Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.
Conclusions:
Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water). Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.
Executive summary:

Guidelines: The determination of the partition coefficient (n-octanol/water) of Hatcol 5236 was based on the following guidelines:

OECD guidelines for testing of chemicals no.107: “Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27,1995. EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: “Partition coefficient”, EEC Publication no. L363, December 1992.

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatcol 5236.

 

Estimation method

The n-octanol solubility of Hatcol 5236 at 20.0 ± 0.6°C was determined to be ≥ 1003 g/l.

The water solubility of Hatcol 5236 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l.

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubilityand the water solubility of Hatcol 5236, was determined to be ≥ 5.01*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Description of key information

The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of partition coefficient. The partition coefficient for the substance based on the mean of the information available is deemed to be log Pow 9.18.

Key value for chemical safety assessment

Log Kow (Log Pow):
9.18
at the temperature of:
20 °C

Additional information

HATCOL 5236:

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatcol 5236. The n-octanol solubility of Hatcol 5236 at 20.0 ± 0.6°C was determined to be ≥ 1003 g/l. The water solubility of Hatcol 5236 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l. The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

HATCOL 3344:

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water),Pow, of Hatcol 3344. The n-octanol solubility of Hatcol 3344 at 20.1 ± 0.6°C was determined to be ≥ 1043 g/l. The water solubility of Hatcol 3344 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l. Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

HATCOL 3331:

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatcol 3331.

Estimation method: The n-octanol solubility of Hatcol 3331 at 20.2 ± 0.6°C was determined to be ≥ 1028 g/l. The water solubility of Hatcol 3331 at 20.3 ± 0.8°C was determined to be < 0.20 mg/l. The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3331, was determined to be ≥ 5.1*106(log Pow≥ 6.7) at 20.3 ± 0.8°C.

The partition coefficient of substance Pentaerythritol tetraesters of n-C5, n-C7, n-C8, i-C9 and n-C10 fatty acids (EC 451-190-0)was determined using the shake-flask method according to EU Method A.8 (log Pow>7 at 19.8 °C).

In a supporting study the log Pow of the substance was determined by QSAR calculation with KOWWIN (v1.69) for the two exemplary components covering both ends of the substance specification (n-C5 tetra and n-C10 tetra) and the component i-C9 tetra (6.74 - >10). As the result of the second component (n-C10 tetra: log Pow = 16.56) and the third component (i-C9 tetra: log Pow =13.86) exceeds the applicability domain of the model, the value is reported as log Pow >10. The QSAR values confirm the partition coefficient of the substance.